A1JMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.31Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.38Å | Aromatic |
| N7 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | O12 | sing | 1.44Å | 1.42Å | |
| O12 | C13 | sing | 1.44Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | S15 | sing | 1.81Å | 1.81Å | |
| S15 | C16 | sing | 1.76Å | 1.77Å | |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C26 | sing | 1.55Å | 1.53Å | |
| C26 | O27 | sing | 1.43Å | 1.42Å | |
| C26 | C28 | sing | 1.54Å | 1.53Å | |
| C28 | O29 | sing | 1.43Å | 1.42Å | |
| C10 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C28 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C19 | doub | 1.42Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.5° | 120.8° |
| N1 | C2 | C10 | 123.7° | 120.8° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | N3 | C4 | 118.7° | 121.2° |
| N3 | C2 | C10 | 117.8° | 118.4° |
| N3 | C4 | N5 | 128.8° | 122.4° |
| N3 | C4 | H4 | 115.6° | 118.8° |
| C4 | N5 | C6 | 111.2° | 120.6° |
| N5 | C4 | H4 | 115.6° | 118.8° |
| N5 | C6 | N7 | 127.6° | 134.9° |
| N5 | C6 | C10 | 126.9° | 119.1° |
| C6 | N7 | C8 | 105.9° | 107.5° |
| C6 | N7 | C11 | 126.8° | 126.3° |
| N7 | C6 | C10 | 105.5° | 106.0° |
| N7 | C8 | N9 | 114.0° | 109.9° |
| C8 | N7 | C11 | 127.3° | 126.2° |
| N7 | C8 | H8 | 123.0° | 125.1° |
| C8 | N9 | C10 | 103.7° | 109.4° |
| N9 | C8 | H8 | 123.0° | 125.0° |
| N9 | C10 | C2 | 132.4° | 134.7° |
| N9 | C10 | C6 | 110.9° | 107.2° |
| N7 | C11 | O12 | 108.1° | 110.4° |
| N7 | C11 | C28 | 114.6° | 110.4° |
| N7 | C11 | H11 | 109.4° | 110.3° |
| C11 | O12 | C13 | 109.8° | 105.3° |
| O12 | C11 | C28 | 106.1° | 104.8° |
| O12 | C11 | H11 | 110.0° | 110.4° |
| O12 | C13 | C14 | 106.6° | 110.4° |
| O12 | C13 | C26 | 106.3° | 104.8° |
| O12 | C13 | H13 | 110.2° | 110.4° |
| C13 | C14 | S15 | 112.7° | 109.4° |
| C14 | C13 | C26 | 115.3° | 110.4° |
| C14 | C13 | H13 | 109.2° | 110.3° |
| C13 | C14 | H14A | 108.7° | 109.5° |
| C13 | C14 | H14B | 108.7° | 109.4° |
| C14 | S15 | C16 | 103.1° | 103.0° |
| S15 | C14 | H14A | 108.6° | 109.5° |
| S15 | C14 | H14B | 108.6° | 109.5° |
| S15 | C16 | C17 | 117.3° | 119.7° |
| S15 | C16 | C25 | 122.5° | 119.7° |
| C16 | C17 | C18 | 120.6° | 120.9° |
| C17 | C16 | C25 | 120.1° | 120.6° |
| C16 | C17 | H17 | 119.7° | 119.5° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C18 | C17 | H17 | 119.7° | 119.6° |
| C17 | C18 | H18 | 119.4° | 120.0° |
| C18 | C19 | C20 | 122.8° | 121.1° |
| C18 | C19 | C24 | 118.5° | 119.6° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C19 | C20 | C21 | 120.8° | 119.7° |
| C20 | C19 | C24 | 118.6° | 119.3° |
| C19 | C20 | H20 | 119.6° | 120.1° |
| C20 | C21 | C22 | 120.6° | 121.0° |
| C21 | C20 | H20 | 119.6° | 120.2° |
| C20 | C21 | H21 | 119.7° | 119.4° |
| C21 | C22 | C23 | 120.6° | 121.0° |
| C22 | C21 | H21 | 119.7° | 119.5° |
| C21 | C22 | H22 | 119.7° | 119.5° |
| C22 | C23 | C24 | 120.7° | 119.7° |
| C23 | C22 | H22 | 119.7° | 119.6° |
| C22 | C23 | H23 | 119.6° | 120.1° |
| C23 | C24 | C25 | 122.5° | 121.2° |
| C23 | C24 | C19 | 118.7° | 119.4° |
| C24 | C23 | H23 | 119.6° | 120.2° |
| C24 | C25 | C16 | 120.8° | 119.5° |
| C25 | C24 | C19 | 118.8° | 119.5° |
| C24 | C25 | H25 | 119.6° | 120.3° |
| C13 | C26 | O27 | 111.4° | 110.5° |
| C13 | C26 | C28 | 102.8° | 104.1° |
| C26 | C13 | H13 | 109.1° | 110.4° |
| C13 | C26 | H26 | 109.7° | 110.5° |
| O27 | C26 | C28 | 111.8° | 110.5° |
| O27 | C26 | H26 | 111.2° | 110.5° |
| C26 | O27 | H27 | 109.5° | 113.9° |
| C26 | C28 | O29 | 111.8° | 110.5° |
| C26 | C28 | C11 | 101.0° | 104.1° |
| C28 | C26 | H26 | 109.7° | 110.6° |
| C26 | C28 | H28 | 110.5° | 110.5° |
| O29 | C28 | C11 | 110.4° | 110.5° |
| O29 | C28 | H28 | 112.1° | 110.5° |
| C28 | O29 | H29 | 109.5° | 114.0° |
| C2 | C10 | C6 | 116.7° | 118.2° |
| C28 | C11 | H11 | 108.5° | 110.4° |
| C11 | C28 | H28 | 110.5° | 110.6° |
| C16 | C25 | H25 | 119.6° | 120.2° |
| H1A | N1 | H1B | 109.5° | 120.0° |
| H14A | C14 | H14B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C10 | 179.0° | 179.9° |
| N1 | C2 | N3 | C4 | 178.9° | 180.0° |
| N1 | C2 | C10 | N9 | 0.2° | 0.0° |
| N1 | C2 | C10 | C6 | 178.8° | 179.8° |
| C2 | N1 | H1A | H1B | 120.0° | 179.9° |
| C2 | N3 | C4 | N5 | 0.1° | 0.1° |
| N3 | C2 | C10 | N9 | 178.7° | 179.9° |
| N3 | C2 | C10 | C6 | 0.1° | 0.3° |
| C2 | N3 | C4 | H4 | 179.9° | 179.7° |
| N3 | C2 | N1 | H1A | 0.0° | 179.9° |
| N3 | C2 | N1 | H1B | 120.0° | 0.0° |
| N3 | C4 | N5 | H4 | 180.0° | 179.6° |
| N3 | C4 | N5 | C6 | 0.1° | 0.3° |
| C4 | N3 | C2 | C10 | 0.1° | 0.1° |
| C4 | N5 | C6 | N7 | 178.5° | 179.8° |
| C4 | N5 | C6 | C10 | 0.1° | 0.6° |
| N5 | C6 | N7 | C10 | 178.8° | 179.3° |
| N5 | C6 | N7 | C8 | 178.9° | 179.3° |
| N5 | C6 | C10 | N9 | 178.9° | 179.6° |
| N5 | C6 | N7 | C11 | 0.2° | 0.6° |
| N5 | C6 | C10 | C2 | 0.1° | 0.6° |
| C6 | N5 | C4 | H4 | 179.9° | 180.0° |
| C6 | N7 | C8 | C11 | 179.1° | 179.9° |
| C6 | N7 | C8 | N9 | 0.1° | 0.2° |
| N7 | C6 | C10 | N9 | 0.1° | 0.2° |
| C6 | N7 | C11 | O12 | 103.7° | 156.4° |
| N7 | C6 | C10 | C2 | 178.8° | 180.0° |
| C6 | N7 | C11 | C28 | 138.2° | 88.1° |
| C6 | N7 | C8 | H8 | 179.9° | 179.8° |
| C6 | N7 | C11 | H11 | 16.1° | 34.1° |
| N7 | C8 | N9 | H8 | 180.0° | 179.6° |
| N7 | C8 | N9 | C10 | 0.0° | 0.3° |
| C8 | N7 | C11 | O12 | 75.2° | 23.5° |
| C8 | N7 | C11 | C28 | 42.9° | 92.0° |
| C8 | N7 | C6 | C10 | 0.1° | 0.0° |
| C8 | N7 | C11 | H11 | 165.0° | 145.7° |
| N9 | C8 | N7 | C11 | 179.0° | 179.9° |
| C8 | N9 | C10 | C2 | 178.6° | 179.9° |
| C8 | N9 | C10 | C6 | 0.1° | 0.3° |
| N9 | C10 | C2 | C6 | 178.6° | 179.7° |
| C10 | N9 | C8 | H8 | 180.0° | 180.0° |
| N7 | C11 | O12 | C28 | 123.4° | 118.9° |
| N7 | C11 | O12 | H11 | 119.4° | 122.3° |
| N7 | C11 | O12 | C13 | 144.9° | 159.4° |
| N7 | C11 | C28 | C26 | 154.8° | 142.9° |
| N7 | C11 | C28 | O29 | 86.8° | 98.5° |
| N7 | C11 | C28 | H11 | 122.6° | 122.3° |
| C11 | N7 | C6 | C10 | 179.0° | 179.9° |
| C11 | N7 | C8 | H8 | 1.0° | 0.3° |
| N7 | C11 | C28 | H28 | 37.8° | 24.2° |
| C11 | O12 | C13 | C14 | 121.6° | 159.3° |
| C11 | O12 | C13 | C26 | 1.8° | 40.5° |
| O12 | C11 | C28 | C26 | 35.6° | 24.0° |
| O12 | C11 | C28 | O29 | 154.0° | 142.6° |
| O12 | C11 | C28 | H11 | 118.2° | 118.8° |
| C11 | O12 | C13 | H13 | 119.9° | 78.4° |
| O12 | C11 | C28 | H28 | 81.4° | 94.7° |
| O12 | C13 | C14 | C26 | 117.6° | 115.4° |
| O12 | C13 | C14 | H13 | 119.1° | 122.3° |
| O12 | C13 | C14 | S15 | 170.2° | 69.6° |
| O12 | C13 | C26 | H13 | 118.8° | 118.9° |
| O12 | C13 | C26 | O27 | 95.8° | 142.6° |
| O12 | C13 | C26 | C28 | 24.1° | 24.0° |
| C13 | O12 | C11 | C28 | 21.5° | 40.5° |
| C13 | O12 | C11 | H11 | 95.7° | 78.3° |
| O12 | C13 | C14 | H14A | 69.4° | 170.4° |
| O12 | C13 | C14 | H14B | 49.7° | 50.4° |
| O12 | C13 | C26 | H26 | 140.7° | 94.8° |
| C13 | C14 | S15 | H14A | 120.5° | 120.0° |
| C13 | C14 | S15 | H14B | 120.5° | 120.0° |
| C13 | C14 | S15 | C16 | 179.8° | 180.0° |
| C14 | C13 | C26 | H13 | 123.4° | 122.3° |
| C14 | C13 | C26 | O27 | 146.4° | 98.5° |
| C14 | C13 | C26 | C28 | 93.7° | 142.8° |
| C13 | C14 | H14A | H14B | 118.6° | 120.0° |
| C14 | C13 | C26 | H26 | 22.9° | 24.0° |
| C14 | S15 | C16 | C17 | 38.0° | 0.0° |
| S15 | C14 | C13 | C26 | 72.2° | 175.0° |
| C14 | S15 | C16 | C25 | 140.6° | 179.7° |
| S15 | C14 | C13 | H13 | 51.1° | 52.7° |
| S15 | C14 | H14A | H14B | 118.5° | 120.0° |
| S15 | C16 | C17 | C25 | 178.6° | 179.7° |
| S15 | C16 | C17 | C18 | 178.5° | 179.7° |
| S15 | C16 | C25 | C24 | 178.4° | 179.7° |
| C16 | S15 | C14 | H14A | 59.3° | 60.0° |
| C16 | S15 | C14 | H14B | 59.7° | 60.0° |
| S15 | C16 | C17 | H17 | 1.5° | 0.4° |
| S15 | C16 | C25 | H25 | 1.6° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C25 | C24 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C25 | H25 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 179.6° | 180.0° |
| C18 | C17 | C16 | C25 | 0.1° | 0.0° |
| C17 | C18 | C19 | C24 | 0.1° | 0.1° |
| C18 | C19 | C20 | C24 | 179.7° | 179.9° |
| C18 | C19 | C20 | C21 | 179.6° | 179.9° |
| C18 | C19 | C24 | C23 | 179.6° | 180.0° |
| C18 | C19 | C24 | C25 | 0.1° | 0.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 0.4° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.0° |
| C20 | C19 | C24 | C25 | 179.6° | 180.0° |
| C20 | C19 | C18 | H18 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | H20 | 179.9° | 179.9° |
| C21 | C22 | C23 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 179.5° | 180.0° |
| C22 | C23 | C24 | C19 | 0.1° | 0.0° |
| C23 | C22 | C21 | H21 | 180.0° | 179.9° |
| C23 | C24 | C25 | C19 | 179.5° | 180.0° |
| C23 | C24 | C25 | C16 | 179.6° | 180.0° |
| C24 | C23 | C22 | H22 | 180.0° | 179.9° |
| C23 | C24 | C25 | H25 | 0.4° | 0.0° |
| C24 | C25 | C16 | H25 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 0.5° | 0.0° |
| C13 | C26 | O27 | C28 | 114.3° | 114.6° |
| C13 | C26 | O27 | H26 | 122.7° | 122.6° |
| C13 | C26 | C28 | H26 | 116.6° | 118.7° |
| C13 | C26 | C28 | O29 | 152.8° | 118.6° |
| C13 | C26 | C28 | C11 | 35.4° | 0.0° |
| C26 | C13 | C14 | H14A | 48.3° | 55.0° |
| C26 | C13 | C14 | H14B | 167.3° | 65.0° |
| C13 | C26 | C28 | H28 | 81.7° | 118.7° |
| C13 | C26 | O27 | H27 | 180.0° | 180.0° |
| O27 | C26 | C28 | H26 | 123.8° | 122.7° |
| O27 | C26 | C28 | O29 | 33.2° | 0.0° |
| O27 | C26 | C28 | C11 | 84.2° | 118.6° |
| O27 | C26 | C13 | H13 | 23.0° | 23.7° |
| O27 | C26 | C28 | H28 | 158.8° | 122.6° |
| C26 | C28 | O29 | C11 | 111.6° | 114.6° |
| C26 | C28 | O29 | H28 | 124.7° | 122.6° |
| C26 | C28 | C11 | H28 | 117.0° | 118.7° |
| C26 | C28 | C11 | H11 | 82.6° | 94.9° |
| C28 | C26 | C13 | H13 | 142.9° | 94.9° |
| C28 | C26 | O27 | H27 | 65.7° | 65.4° |
| C26 | C28 | O29 | H29 | 180.0° | 61.5° |
| O29 | C28 | C11 | H28 | 124.6° | 122.7° |
| O29 | C28 | C11 | H11 | 35.8° | 23.8° |
| O29 | C28 | C26 | H26 | 90.6° | 122.7° |
| C10 | C2 | N1 | H1A | 178.9° | 0.0° |
| C10 | C2 | N1 | H1B | 58.9° | 179.9° |
| C11 | C28 | C26 | H26 | 152.0° | 118.7° |
| C11 | C28 | O29 | H29 | 68.4° | 176.1° |
| C16 | C25 | C24 | C19 | 0.1° | 0.0° |
| C25 | C16 | C17 | H17 | 179.9° | 179.9° |
| C24 | C19 | C18 | H18 | 179.9° | 180.0° |
| C24 | C19 | C20 | H20 | 179.9° | 179.9° |
| C19 | C24 | C23 | H23 | 179.9° | 180.0° |
| C19 | C24 | C25 | H25 | 179.9° | 180.0° |
| H11 | C11 | C28 | H28 | 160.4° | 146.5° |
| H13 | C13 | C14 | H14A | 171.5° | 67.2° |
| H13 | C13 | C14 | H14B | 69.4° | 172.7° |
| H13 | C13 | C26 | H26 | 100.5° | 146.3° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H26 | C26 | C28 | H28 | 35.0° | 0.1° |
| H26 | C26 | O27 | H27 | 57.3° | 57.4° |
| H28 | C28 | O29 | H29 | 55.3° | 61.2° |
